============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 4 1.000 37.845 10.851 24.676 -99.200 -91.000 PHE 6 1.000 38.326 15.357 20.593 -99.200 -91.000 TYR 14 0.840 22.216 14.909 2.287 -99.200 -91.000 TYR 23 0.840 23.764 38.349 -0.311 -99.200 -91.000 TYR 30 0.840 31.672 21.924 -4.046 -99.200 -91.000 TYR 31 0.840 23.552 23.263 -0.732 -99.200 -91.000 TRP 45 1.040 36.688 10.661 12.537 -99.200 -91.000 TRP6 45 1.020 34.656 11.815 12.087 -99.200 -91.000 HIS 63 0.900 19.204 26.384 0.142 -99.200 -91.000 HIS 88 0.900 29.313 13.754 23.197 -99.200 -91.000 HIS 89 0.900 24.679 14.618 16.890 -99.200 -91.000 TRP 91 1.040 21.188 21.025 18.920 -99.200 -91.000 TRP6 91 1.020 19.383 21.343 20.419 -99.200 -91.000 HIS 94 0.900 22.238 26.553 7.248 -99.200 -91.000 PHE 96 1.000 18.875 26.651 17.278 -99.200 -91.000 TYR 97 0.840 18.959 29.358 9.169 -99.200 -91.000 PHE 99 1.000 15.009 19.286 12.203 -99.200 -91.000 TYR 123 0.840 22.107 20.448 22.688 -99.200 -91.000 TYR 125 0.840 26.218 17.716 25.928 -99.200 -91.000 PHE 127 1.000 31.183 14.706 27.221 -99.200 -91.000 PHE 133 1.000 42.925 15.458 28.751 -99.200 -91.000 PHE 135 1.000 35.744 16.271 24.716 -99.200 -91.000 TYR 141 0.840 22.984 30.250 16.304 -99.200 -91.000 HIS 155 0.900 11.955 36.496 18.780 -99.200 -91.000 HIS 157 0.900 18.340 40.623 26.486 -99.200 -91.000 TRP 159 1.040 13.256 42.234 16.748 -99.200 -91.000 TRP6 159 1.020 12.698 44.429 17.445 -99.200 -91.000 HIS 165 0.900 25.035 46.332 18.810 -99.200 -91.000 HIS 167 0.900 19.698 51.294 13.348 -99.200 -91.000 PHE 185 1.000 26.205 43.132 17.704 -99.200 -91.000 PHE 188 1.000 25.003 35.378 8.924 -99.200 -91.000 PHE 192 1.000 28.186 31.674 23.299 -99.200 -91.000 TRP 199 1.040 26.708 25.002 33.288 -99.200 -91.000 TRP6 199 1.020 27.403 24.559 31.068 -99.200 -91.000 HIS 209 0.900 40.299 26.155 42.677 -99.200 -91.000 PHE 217 1.000 34.494 20.155 21.589 -99.200 -91.000 HIS 219 0.900 27.352 26.527 13.689 -99.200 -91.000 HIS 223 0.900 41.171 35.893 19.867 -99.200 -91.000 TRP 234 1.040 24.167 38.351 17.648 -99.200 -91.000 TRP6 234 1.020 21.908 38.091 18.319 -99.200 -91.000 HIS 236 0.900 33.837 39.303 19.866 -99.200 -91.000 HIS 246 0.900 37.706 30.317 34.986 -99.200 -91.000 PHE 252 1.000 34.824 29.010 21.973 -99.200 -91.000 HIS 256 0.900 27.964 30.882 11.680 -99.200 -91.000 HIS 258 0.900 30.088 27.255 5.740 -99.200 -91.000 HIS 271 0.900 39.772 31.276 21.211 -99.200 -91.000 HIS 283 0.900 38.627 19.458 -6.216 -99.200 -91.000 HIS 285 0.900 37.430 14.172 3.746 -99.200 -91.000 PHE 287 1.000 38.325 13.152 8.234 -99.200 -91.000 TYR 291 0.840 45.087 10.733 17.226 -99.200 -91.000 TYR 293 0.840 49.392 11.888 22.088 -99.200 -91.000 TYR 310 0.840 47.867 19.009 27.243 -99.200 -91.000